![C48H54N7O8P adenosin, N-benzoyl-5 ′ -O- [Bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphor amidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P adenosin, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphor amidit] (ACI) indeholdt billede billede](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P adenosin, N-benzoyl-5 ′ -O- [Bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphor amidit] (ACI)
CAS -registreringsnummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 887,96 | - |
| PKA (forudsagt) | 7,87 ± 0,43 | Mest sure temp: 25 ° C |
Kanoniske smil
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C
Isomere smil
C (OC [C @@ H] 1 [C @@ H] (op (N (C (C) C) C (C) C) OCCC#N) [C @@ H] (OC) [C @@ H] (O1) N2C = 3C (N = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1s/C48H54N7O8P/C1-32 (2) 55 (33 (3) 4) 64 (61-28-14-27-49) 63-42-40 (62-47 (43 (42) 59-7) 54-31-52-41-44 (50-30-51-45 (41) 59-7) 54-31-52-41-44 (50-30-51-45 (41) 54) 546-4646 (41 (41) 54) 546466 (41 (41) 54) 5464666 (41-45 (41) 54) 5464666 (41-45 (41) 54) 546466 (41-45 (41) 5466466 (41-41-45 (41) 5466 ( 6) 34-15-10-8-11-16-34) 29-60-48 (35-17-12-9-13-18-35,36-19-23-38 (57-5) 24-20-36) 37-21-25-39 (58-6) 26-22-37/H8-13,15-26,30-33,40,4 2-43,47h, 14,28-29h2,1-7h3, (h, 50,51,53,56)/t40-, 42-, 43-, 47-, 64?/M1/s1
Inchi Key
Azcgotuyepxhmj-psvhyzmasa-n
2 andre navne på dette stof
Adenosin,N-benzoyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidit] (9CI); 5 ′ -O-(4,4 ′ -dimethoxytrityyl) -n6-benzoyl-2 ′-O-Methyladenosin 3 ′ -(2 -cyanoethylN,N-diisopropylphosphoramidit)
Spektre tilgængelige
13 c nmr
Hetero NMR
Masse
Tilgængelige egenskaber
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 4050 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,08 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2,10 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 60800 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1830 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 48700 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 5,78 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 95000 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 27500 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.01 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 7.43 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 8.44 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.93 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.94 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.51 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 7.72 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 7.18 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 9.038 ± 0,723 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 1,4 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,014 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,3 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,3 x 10-5 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,5 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,8 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,8 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 1,6 x 10-8 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,6 x 10-5 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,0 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,0 x 10-8 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,5 x 10-8 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,5 x 10-8 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 5,1 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3.1 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 887,96 | ||
| PKA | 7,87 ± 0,43 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Mest basale temp: 25 ° C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 19 | (1) ACD | |
| H acceptorer | 15 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 16 | (1) ACD | |
| Logp | 9.038 ± 0,723 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 887,96 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstandskilde |
| Polært overfladeareal | 178 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1 H nmr
13 c nmr
| Kode | Fareopgørelse | Kilde |
| H335 | Kan forårsage åndedrætsirritation | Ekspert kurateret |
| Kode | Fareopgørelse | Kilde |
| H331 | Giftig, hvis inhaleret | Ekspert kurateret |
| H319 | Forårsager alvorlig øjenirritation | Ekspert kurateret |
| H315 | Forårsager hudirritation | Ekspert kurateret |
| H311 | Giftig i kontakt med hud | Ekspert kurateret |
| H301+H311+H331 | Giftig, hvis slugt, i kontakt med hud eller inhaleret | Ekspert kurateret |
| H301 | Giftig, hvis slugt | Ekspert kurateret |
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![C38H49NO7 1- Pyrrolidinedodecansyre, 2- [Bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
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